tert-butyl N-butyl-N-cyanocarbamate

C10H18N2O2 — CID 54763819

IUPACtert-butyl N-butyl-N-cyanocarbamate
SMILESCCCCN(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-5-6-7-12(8-11)9(13)14-10(2,3)4/h5-7H2,1-4H3
InChIKeyBYIRDLFQIYDTAZ-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl N-butyl-N-cyanocarbamate

tert-butyl N-butyl-N-cyanocarbamate (PubChem CID 54763819) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl N-butyl-N-cyanocarbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-cyanocarbamate
PubChem CID54763819
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl N-butyl-N-cyanocarbamate
SMILESCCCCN(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-5-6-7-12(8-11)9(13)14-10(2,3)4/h5-7H2,1-4H3
InChIKeyBYIRDLFQIYDTAZ-UHFFFAOYSA-N
XLogP2.50
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(4-Aminobutyl)-N-methyl carbamic acid tert-butyl ester
CID 2756377
tert-butyl N-(cyanomethyl)-N-methylcarbamate
CID 10654719
tert-butyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 14799455
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
tert-butyl N-(cyanomethyl)-N-ethylcarbamate
CID 47003388
tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
CID 82655310
tert-butyl N-methyl-N-(2-methylpropyl)carbamate
CID 11095337
tert-Butyl diethylcarbamate
CID 13314074
tert-Butyl ethyl(methyl)carbamate
CID 14271611
tert-butyl N-methyl-N-propylcarbamate
CID 14271612
tert-butyl N-butan-2-yl-N-methylcarbamate
CID 14663480
tert-butyl N-butyl-N-methylcarbamate
CID 18005800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-cyanocarbamate?
The IUPAC name of tert-butyl N-butyl-N-cyanocarbamate (CID 54763819) is tert-butyl N-butyl-N-cyanocarbamate.
What is the SMILES notation for tert-butyl N-butyl-N-cyanocarbamate?
The canonical SMILES for tert-butyl N-butyl-N-cyanocarbamate is CCCCN(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-cyanocarbamate?
The InChIKey is BYIRDLFQIYDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-5-6-7-12(8-11)9(13)14-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl N-butyl-N-cyanocarbamate?
tert-butyl N-butyl-N-cyanocarbamate has a molecular weight of 198.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-cyanocarbamate is sourced from PubChem (CID 54763819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).